Materials Literature
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We have recently introduced several important improvements in the measurement of distillation curves of complex fluids. The modifications to the classical measurement provide for (1) a composition-explicit data channel for each distillate fraction (for qualitative, quantitative, and trace analysis); (2) temperature me…
DFT calculations give insight into the formation of peroxo intermediates 1-8 from a series of Cu(I) complexes bearing N-hexadentated macrocyclic dinucleating ligands, suffering an oxidation by their interaction with molecular oxygen. The discussion is thus based on the side-on peroxo cores, omitting the case of comple…
A novel chiral sensor based on the self-assembled monolayer of (6(A)-omega-mercaptoethylureado-6(A)-deoxy)heptakis(2,3-di-o-phenylcarbamoyl)-6(B), 6(C), 6(D), 6(E), 6(F), 6(G)-hexa-o-phenylcarbamoyl-beta-cyclodextrin (Ph-beta-CD-SH) on a quartz crystal transducer for chiral recognition was set up. (R,S)-(+/-)-(3-metho…
We report on the synthesis, scanning tunneling microscopy (STM) and theoretical modeling of the electrostatic and transport properties of one-dimensional organic heterostructures consisting of contiguous lines of ${\text{CF}}_{3}$- and ${\text{OCH}}_{3}$-substituted styrene molecules on silicon. The electrostatic fiel…
Electron transfer from three conjugated amino-phenyl acid dyes to titanium and aluminum oxide nanocrystalline films was studied by using transient absorption spectroscopy with sub 20 fs time-resolution over the visible spectral region. All the dyes attached to TiO 2 showed long-lived ground state bleach signals indica…
Phase diagrams and liquid−liquid equilibrium (LLE) data of the aqueous poly(ethylene glycol) (PEG) + sodium tungstate two-phase system have been determined experimentally at (298.15, 303.15, 308.15, 313.15, and 318.15) K. The effects of temperature on the binodal curves and tie-lines have been studied. It was found th…
Bioconjugates made up of an enzyme and gold nanorods (GNRs) were fabricated by electrostatic interactions (layer-by-layer method, LBL) between anionic glucose oxidase (GOD) and positively charged GNRs. The assembled processes were monitored by UV-Vis spectra, zeta potential measurements, and transmission electron micr…
Understanding the interactions of dendrimers with biological membranes is of fundamental importance in determining their potential biomedical applications like drug delivery vehicles and gene therapeutic agents. Herein we perform systematically mesoscopic simulations to investigate the interactions and binding structu…
Iron azadithiolate phosphine-substituted complex and its protonated species featuring the NH proton and/or bridging Fe hydride, [Fe(2)(mu-S(CH(2))(2)N(n)Pr(H)(m)(CH(2))(2)S)(mu-H)(n)(CO)(4)(PMe(3))(2)](2)((2m+2n)+) (1, m = n = 0; [1-2H(N)](2+), m = 1, n = 0; [1-2H(N)2H(Fe)](4+), m = n = 1), are prepared to mimic the a…
Abstract BACKGROUND: Determination of dynamic relaxation consists of measuring the viscous and the elastic components of a material by generally applying a small (oscillatory) deformation. The shear stress is transmitted to the material via contact with a substrate. Dating at least back to Stokes, the no‐slip boundary…
The structure of the ζ phase of Pigment Red 53:2 was solved using electron diffraction data. The unit cell determination appeared to be more complicated due to twinning of the crystals. A series of electron diffraction patterns derived by sequential crystal tilt around a main axis consisted of two complementary sequen…
Abstract A dynamic MC model was developed to simulate the polymerization kinetics and the detailed microstructure of copolymers made with ATRP in a batch reactor. The model was used to predict monomer conversion, average molecular weight, polydispersity index, and copolymer composition as a function of polymerization…
In this study, we describe different combinations of physical separation and antibiotic treatment to remove associated bacteria from freshwater diatoms. Diatoms were purified either from natural epilithic biofilms or from unialgal cultures. We determined that for most strains, different purification procedures have to…
We present a theoretical study of the spontaneous emission of an optical emitter close to a metal nanostructure of arbitrary shape. The modification of the corresponding radiative and nonradiative decay rates and resulting quantum efficiencies, expressed on the basis of a semiclassical dipole model in terms of the loc…
High resolution at low power: A complete set of low-power solid-state NMR pulse schemes needed for resonance assignment of proteins under fast magic-angle spinning (>60 kHz) is presented. The approach leads to high-resolution spectra using less than 1 mg of isotope-labeled sample (see picture).
The role of catalyst size and geometry in hydrocarbon decomposition is elucidated using density functional theory (DFT). For the sake of clarity, the work focuses on the dissociative adsorption of H 2 and CH 4 on an icosahedral Ni 13 cluster and a Ni(111) surface. Both H 2 and CH 4 adsorb molecularly at t 1 sites of t…
The aim of this study was to investigate the effects of (-)-epigallocatechin-3-gallate (EGCG) on the induction of apoptosis in hepatocarcinoma cell lines in vitro and further examine the molecular mechanisms of EGCG-induced apoptosis. In the present study, it was observed that EGCG rapidly induced apoptosis in hepatoc…
Abstract A new hyperbranched polymer (HB‐car), constructed fully by carbazole moieties, is successfully synthesized through a one‐pot Suzuki coupling reaction. The resultant polymer is well‐characterized, and its hole‐transporting ability is studied carefully. The device, in which HB‐car is utilized as a hole‐transpor…
Ab initio investigation of structural, electronic and vibrational properties of nitrogen-doped fullerenes (C(60-n)Nn, for n = 1-12) has been performed using numerical atomic orbital density functional theory. We have obtained the ground-state structures for C(60-n)Nn for n = 1-12, which show higher stability with a si…
The natural orbital functional theory is considered for spin uncompensated systems, i.e., systems that have one or more unpaired electrons. The well-known cumulant expansion is used to reconstruct the two-particle reduced density matrix. A new condition to ensure the conservation of the total spin is obtained for the…